3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium

C42H54N5S+3 — CID 59853377

About 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium

3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium (PubChem CID 59853377) has the molecular formula C42H54N5S+3 and a molecular weight of 661.00 g/mol. Its IUPAC name is 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium
• PubChem CID: 59853377
• Molecular Formula: C42H54N5S+3
• Molecular Weight: 661.00 g/mol
• Exact Mass: 660.41
• IUPAC Name: 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium
• SMILES: C/C=C1\C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(/C=C3\Sc4ccccc4N3C)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C42H54N5S/c1-7-34-23-27-44(38-19-10-8-17-36(34)38)25-14-29-46(3,4)31-16-32-47(5,6)30-15-26-45-28-24-35(37-18-9-11-20-39(37)45)33-42-43(2)40-21-12-13-22-41(40)48-42/h7-13,17-24,27-28,33H,14-16,25-26,29-32H2,1-6H3/q+3/b34-7+
• InChIKey: YZLGNQWPIISEHP-DWZKTWONSA-N
• XLogP: 8.43
• TPSA: 10.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.00
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium?

The IUPAC name of 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium (CID 59853377) is 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium.

What is the SMILES notation for 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium?

The canonical SMILES for 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium is C/C=C1\C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]2ccc(/C=C3\Sc4ccccc4N3C)c3ccccc32)c2ccccc21.

What is the InChIKey of 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium?

The InChIKey is YZLGNQWPIISEHP-DWZKTWONSA-N. The full InChI is InChI=1S/C42H54N5S/c1-7-34-23-27-44(38-19-10-8-17-36(34)38)25-14-29-46(3,4)31-16-32-47(5,6)30-15-26-45-28-24-35(37-18-9-11-20-39(37)45)33-42-43(2)40-21-12-13-22-41(40)48-42/h7-13,17-24,27-28,33H,14-16,25-26,29-32H2,1-6H3/q+3/b34-7+.

What are the key properties of 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium?

3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium has a molecular weight of 661.00 g/mol, XLogP of 8.43, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium is sourced from PubChem (CID 59853377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).